摘要

A novel sol-gel process for preparing Ba(Mg1/3Nb2/3)O-3 (BMN) nanopowders and a characteristic for the electronic structure using the quantum chemical SCF-X alpha-SW method were described. The ultrafine BMN powders were finally obtained after heat-treating the gel at 820 degrees C for 1 h, and the nanoceramics revealed a high relative density of 98.2%, and a high Q-factor (one of microwave properties) of 10397 at 1.45GHz. The electronic structure. of BMN as a typical example of Ba(B'B-1/3 ''(2/3))O-3 complex perovskites has been investigated using the quantum chemical SCF-X alpha-SW method. It is found that the bonding strength between oxygen and cations of B-site in BMN are greater than that in BaTiO3, and the unbalance force in BMN lead to the tendency of B-site ion arranging orderly.